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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
TAY TAY '2,2-dimethylpropanamide ' non-polymer 18 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TAY
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
TAY OAE O O 0.000 0.000 0.000 0.000
TAY CAF C C 0.000 -1.203 0.152 0.000
TAY NAD N NH2 0.000 -2.018 -0.923 0.000
TAY HNAA H H 0.000 -3.024 -0.802 0.000
TAY HNAD H H 0.000 -1.629 -1.859 0.000
TAY CAG C CT 0.000 -1.788 1.540 0.000
TAY CAC C CH3 0.000 -2.650 1.731 -1.249
TAY HACB H H 0.000 -3.435 1.018 -1.250
TAY HACA H H 0.000 -3.062 2.707 -1.250
TAY HAC H H 0.000 -2.054 1.599 -2.115
TAY CAB C CH3 0.000 -2.650 1.731 1.249
TAY HABB H H 0.000 -3.435 1.018 1.250
TAY HABA H H 0.000 -2.054 1.599 2.115
TAY HAB H H 0.000 -3.062 2.707 1.250
TAY CAA C CH3 0.000 -0.657 2.571 0.000
TAY HAAB H H 0.000 -0.058 2.440 -0.865
TAY HAAA H H 0.000 -1.067 3.547 0.000
TAY HAA H H 0.000 -0.059 2.440 0.865
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
TAY OAE n/a CAF START
TAY CAF OAE CAG .
TAY NAD CAF HNAD .
TAY HNAA NAD . .
TAY HNAD NAD . .
TAY CAG CAF CAA .
TAY CAC CAG HAC .
TAY HACB CAC . .
TAY HACA CAC . .
TAY HAC CAC . .
TAY CAB CAG HAB .
TAY HABB CAB . .
TAY HABA CAB . .
TAY HAB CAB . .
TAY CAA CAG HAA .
TAY HAAB CAA . .
TAY HAAA CAA . .
TAY HAA CAA . END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
TAY CAA CAG single 1.524 0.020
TAY CAB CAG single 1.524 0.020
TAY CAC CAG single 1.524 0.020
TAY NAD CAF single 1.332 0.020
TAY CAF OAE double 1.220 0.020
TAY CAG CAF single 1.507 0.020
TAY HAA CAA single 1.059 0.020
TAY HAAA CAA single 1.059 0.020
TAY HAAB CAA single 1.059 0.020
TAY HAB CAB single 1.059 0.020
TAY HABA CAB single 1.059 0.020
TAY HABB CAB single 1.059 0.020
TAY HAC CAC single 1.059 0.020
TAY HACA CAC single 1.059 0.020
TAY HACB CAC single 1.059 0.020
TAY HNAD NAD single 1.010 0.020
TAY HNAA NAD single 1.010 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
TAY OAE CAF NAD 123.000 3.000
TAY OAE CAF CAG 120.500 3.000
TAY NAD CAF CAG 120.000 3.000
TAY CAF NAD HNAA 120.000 3.000
TAY CAF NAD HNAD 120.000 3.000
TAY HNAA NAD HNAD 120.000 3.000
TAY CAF CAG CAC 109.470 3.000
TAY CAF CAG CAB 109.470 3.000
TAY CAF CAG CAA 109.470 3.000
TAY CAC CAG CAB 111.000 3.000
TAY CAC CAG CAA 111.000 3.000
TAY CAB CAG CAA 111.000 3.000
TAY CAG CAC HACB 109.470 3.000
TAY CAG CAC HACA 109.470 3.000
TAY CAG CAC HAC 109.470 3.000
TAY HACB CAC HACA 109.470 3.000
TAY HACB CAC HAC 109.470 3.000
TAY HACA CAC HAC 109.470 3.000
TAY CAG CAB HABB 109.470 3.000
TAY CAG CAB HABA 109.470 3.000
TAY CAG CAB HAB 109.470 3.000
TAY HABB CAB HABA 109.470 3.000
TAY HABB CAB HAB 109.470 3.000
TAY HABA CAB HAB 109.470 3.000
TAY CAG CAA HAAB 109.470 3.000
TAY CAG CAA HAAA 109.470 3.000
TAY CAG CAA HAA 109.470 3.000
TAY HAAB CAA HAAA 109.470 3.000
TAY HAAB CAA HAA 109.470 3.000
TAY HAAA CAA HAA 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
TAY CONST_1 OAE CAF NAD HNAD 0.000 0.000 0
TAY var_1 OAE CAF CAG CAA 0.000 20.000 1
TAY var_2 CAF CAG CAC HAC -59.979 20.000 1
TAY var_3 CAF CAG CAB HAB 179.987 20.000 1
TAY var_4 CAF CAG CAA HAA -60.008 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TAY chir_01 CAG CAA CAB CAC negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
TAY plan-1 NAD 0.020
TAY plan-1 CAF 0.020
TAY plan-1 HNAD 0.020
TAY plan-1 HNAA 0.020
TAY plan-2 CAF 0.020
TAY plan-2 NAD 0.020
TAY plan-2 OAE 0.020
TAY plan-2 CAG 0.020
TAY plan-2 HNAA 0.020
TAY plan-2 HNAD 0.020
# ------------------------------------------------------
|
